MMsINC Database Search


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MMsINC code: MMs02218029

Type: Neutral
Formula: C₂₃H₂₂O₅

SMILES:

O(C)c1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1

InChI:

InChI=1/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.856 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -4.16854	SlogP: 4.21824	Reactive groups: 0

Topological Properties
Globularity: 0.0842203	Sterimol/B1: 2.21706	Sterimol/B2: 3.26221	Sterimol/B3: 4.72256
Sterimol/B4: 8.34379	Sterimol/L: 17.6912

Surface and Volume Properties
Accessible surface: 646.013	Positive charged surface: 435.962	Negative charged surface: 210.051	Volume: 364.625
Hydrophobic surface: 527.048	Hydrophilic surface: 118.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.